MegaUni 50K Virtual Diversity Library
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Product Details
• All the compounds derived from MCE's 40,662 Building Blocks: easy to synthesize via standard 1-2 step procedures and suitable for high throughput synthesis;
• 46,744 unique Bemis-Murcko Scaffolds (BMS), each scaffold cluster containing only 1-3 compounds;
• All compounds compatible with “Lipinski’s Rule of Five”, with multiple characteristics such as calculated lipophilicity (-3.2≤logP≤5), rotatable bonds (RotB≤10), topological polar surface area (PSA ≤120), 200≤MW≤500, number of Hydrogen Bond Donor (HBD)≤5, number of Hydrogen Bond Acceptor (HBA)≤10;
• To increase the synthetic accessibility and drug-like properties, compounds were removed with SAScore > 6 or QED > 0.4;
• Compounds passed all MedChem selection filters, particularly pan assay interference compound (PAINS) motifs, to remove any inappropriate chemical structures and avoid false hits.